LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

read_data data.ethanol
  orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
  5 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  10 = max # of 1-4 neighbors
  11 = max # of special neighbors


pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES


neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
  250 = # of size 2 clusters
  250 = # of size 3 clusters
  250 = # of size 4 clusters
  0 = # of frozen angles

comm_modify vel yes
compute cTEMP_ATOM gATOMS temp
compute cTEMP all temp/drude

fix fDTDIR all drude/transform/direct
fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
fix_modify fNPT temp cTEMP_ATOM press thermo_press
WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1404)
fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 1 100.0
fix fDTINV all drude/transform/inverse

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
  G vector (1/distance) = 0.379738
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0289979
  estimated relative force accuracy = 8.73262e-05
  using double precision FFTs
  3d grid and FFT values/proc = 50653 27000
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 22.48 | 22.48 | 22.48 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170210.19    22094.109    381.62759    10.134301 
      20   0.82186079    11385.283    5995.2608    804.83624    5390.0219    2039.7455    2312.5467     131.6964            0    1710.3725    514098.33   -514902.67    75869.034    22408.215    975.27381    406.07545 
      40    1.7293625     9812.345    6009.1868    806.70574    3803.1582    1442.3552    1826.1503    275.19417            0      1288.22    513934.99   -514963.75     48672.13    22980.211    1057.0198    221.56388 
      60    2.5726278    8857.8006    5779.5918    775.88366    3078.2088    1190.8886    1938.5953    328.68401            0    619.17987       513971   -514970.14    39706.347    23441.277    1050.8999    133.14459 
      80    3.4535189    8115.6222    5997.8743    805.18709    2117.7479    901.83124    1587.5299    325.40736            0    288.22238    513957.46    -514942.7    37586.493    23835.221    1111.6406    89.055348 
     100    4.2757752     7496.057    5770.3042    774.63685    1725.7528    829.61731    1420.6409    325.39973            0    62.226626    514051.66   -514963.79    27290.384    24226.433    1080.2534    60.498681 
     120    5.1343639    6986.3331    5396.8054    724.49634    1589.5277    678.23213    1535.5139    325.88286            0   -9.8121501     514027.1   -514967.39    21714.378    24578.965    1016.2738    42.716174 
     140    5.9375162    6548.6966    5126.4765    688.20593    1422.2201    724.92776    1477.7366    315.11557            0   -99.615083    513960.65    -514956.6    19741.549     24878.09    969.48208    30.977308 
     160    6.7352271    6130.9708    5000.2242    671.25714    1130.7466    703.21482    1302.0806     314.9338            0   -258.62211    514042.38   -514973.24    23045.182    25144.056    948.68855    23.022183 
     180    7.5256455    5749.5567    4700.6896      631.046     1048.867    674.90328    1301.3631    310.04329            0   -326.92492    514044.37   -514954.88    14218.695     25401.78    893.70987    17.322259 
     200    8.3062081    5429.1755    4392.2849    589.64408    1036.8906    611.96666     1296.169    303.15486            0    -300.5535    514093.83   -514967.68    10827.179    25624.937    836.11247    13.764989 
     220    9.0794528      5133.41    4290.3608    575.96124    843.04924    572.47213    1261.7692    289.97557            0   -383.86544    514078.49   -514975.79      12503.3    25816.637    817.71346    11.104784 
     240    9.8436809    4849.9512    4119.9044    553.07825    730.04677    553.72774     1263.639    278.92306            0   -487.89901    514091.57   -514969.91    10886.302    25998.932    785.78404    9.3606461 
     260    10.605034    4583.5435    3910.7331    524.99797    672.81042    541.41982    1175.0582    273.43969            0   -475.41044    514139.92   -514981.62    8078.6171    26172.119    746.49788    7.4648407 
     280    11.362397      4348.81    3691.9428    495.62637    656.86725     598.7722    1148.0372    278.86509            0   -444.28194     514045.6   -514970.12    5115.8688    26326.635    704.97777    6.4789284 
     300    12.115575     4128.489    3579.1998    480.49114     549.2892    583.98038     1089.487    267.65383            0    -457.0616    514043.78   -514978.55    8341.4597    26460.833    683.88483    5.2652332 
     320    12.823282    3913.3823    3456.6176    464.03504    456.76476    556.22095    1103.3421     263.7791            0   -485.68641    514000.55   -514981.44    9109.6369    26597.284    660.68384    4.5691163 
     340    13.570274    3712.2734    3258.0793    437.38219    454.19409    533.60879    1068.9434    271.82635            0   -454.64507    514002.17   -514967.71    7179.0605    26741.746    622.91874    3.8804069 
     360    14.315206    3532.9579    3023.6802    405.91518    509.27768    522.48836    1104.2686    276.28278            0   -456.22486    514036.79   -514974.33     4545.215    26882.126    578.23151    3.3025371 
     380    15.055002     3366.746    2970.7631     398.8113    395.98299    508.12217    1059.1562    257.91185            0   -499.79406    514032.85   -514962.26    5636.5329    27008.105    568.28965     2.830075 
     400     15.75335    3204.5091     2873.415    385.74277    331.09416    543.77882    1018.7946    231.10838            0   -519.43553    514029.65   -514972.81    7243.9791     27130.53    549.73386    2.5825543 
     420    16.480976    3050.3022    2775.7673    372.63402    274.53487    517.37336    953.14854    225.86836            0   -505.67105    514057.58   -514973.77    4018.2502    27257.578    531.12039    2.3356262 
     440     17.20372    2915.9612    2639.1922    354.29944    276.76899    507.07374    983.90795    236.07195            0   -534.71742    514060.31   -514975.87    1699.7076    27372.134    505.04906    2.0779128 
     460    17.925103    2787.2795    2609.7668    350.34921    177.51264    485.49348     933.6558    234.43516            0   -560.63202    514070.07   -514985.51    3390.2752    27466.686    499.52337    1.8090485 
     480    18.647898    2662.2222    2514.1136    337.50821    148.10854    464.53566    928.19247    239.15967            0   -570.39028    514071.12    -514984.5    5075.4159    27556.806    481.25552    1.6478036 
     500    19.332267    2540.2584    2432.8576    326.59997    107.40071    473.20947    888.84623    239.12328            0   -565.53809    514057.83   -514986.07    3129.6192    27653.186    465.74774     1.486379 
     520    20.047809    2431.9884    2374.7243    318.79583    57.264134    460.05267    838.76564    228.73042            0    -579.0486    514094.39   -514985.63    462.28535    27743.092    454.64978    1.3782218 
     540    20.762916    2328.6134    2274.6313    305.35881    53.982075    473.12149    875.45698    220.60795            0   -604.15461    514076.11   -514987.16    2622.3468    27815.745    435.47546    1.3461692 
     560    21.477821    2228.4408    2278.1084    305.82559   -49.667558    455.45537    820.96545    214.46954            0   -604.66916    514053.07   -514988.96    3774.7454     27887.17    436.23203     1.136117 
     580    22.156966    2134.2145    2127.7975    285.64705    6.4169804    480.53632    836.99951    218.25579            0   -563.43994    514020.11   -514986.04    1347.9073    27963.805     407.4267    1.1136558 
     600    22.868461    2048.3341    2102.8549    282.29862   -54.520854     486.1799    795.85772    224.19443            0   -574.58492       514004   -514990.16    -100.5692    28031.415     402.6784    1.0360651 
     620    23.582384    1967.2649    2050.2745    275.23994   -83.009549    477.31366    785.52916    222.26776            0    -570.5843    513998.54   -514996.08    1809.6235    28084.448    392.60381    1.0239108 
     640     24.25969    1887.8882    1984.0464    266.34912   -96.158235    482.78351    800.40092    220.19212            0   -557.48535    513952.64   -514994.69    3804.7495    28138.319    379.94961   0.92618662 
     660    24.968904    1812.5853    1960.7266    263.21855    -148.1413    497.47994    750.65798    215.15703            0   -556.35598    513938.64   -514993.72    1173.0953    28202.964    375.50038    0.8766551 
     680    25.642951    1744.2287    1912.3074    256.71848   -168.07864    497.12304    725.28297    210.74936            0    -554.7656    513943.75   -514990.22    81.489372    28262.329    366.24876   0.80553628 
     700    26.349596    1677.5524    1912.8593    256.79258   -235.30692    490.36723    720.72019    204.81758            0   -570.32399    513908.13   -514989.01    2139.1872    28311.757    366.38002   0.74614938 
     720    27.054473    1611.7133    1859.3776    249.61291   -247.66437    499.44111    727.86981    195.52975            0   -552.65485    513871.24   -514989.09    3009.9637    28365.384    356.12743   0.74621105 
     740    27.725048     1549.685    1790.3493    240.34617   -240.66425    496.25123    737.75419    180.00468            0   -548.11159    513879.93   -514986.49    718.56841    28427.109    342.91326    0.7024951 
     760    28.446277    1492.9982    1801.2374    241.80786   -308.23923    502.49459    708.38808    172.24218            0   -560.93888    513860.87    -514991.3   -859.12137    28481.474    345.01555    0.6674887 
     780    29.148375    1436.9239    1823.9643    244.85884    -387.0404    509.26814    663.93976    171.61087            0   -556.48284    513815.66   -514991.04    1168.7449    28521.446    349.36331    0.6885803 
     800    29.818515    1382.5968    1737.4206    233.24074   -354.82378    513.00178    695.57772    172.42262            0   -552.28591    513804.68   -514988.22     1805.011    28561.249    332.78321   0.66397175 
     820    30.524059    1332.0207    1689.2759    226.77754   -357.25521    509.51717    686.84564    172.57648            0   -548.44359    513812.21   -514989.96   -66.311617    28604.787    323.58511   0.59083949 
     840    31.201142    1285.6252    1683.5729    226.01193   -397.94769    507.59079    662.90068    169.36995            0   -553.69874    513804.36   -514988.47   -621.19538    28640.472    322.48932   0.59667555 
     860    31.914963    1240.0349    1703.7814    228.72483   -463.74645    497.11887    658.78716    169.54588            0   -569.52851    513767.79   -514987.46    792.58789    28666.426    326.36247   0.59868606 
     880    32.585058    1195.4713    1670.1212     224.2061   -474.64983    499.64545    651.51445    170.02281            0   -554.71997    513740.96   -514982.07    1233.1339    28693.075    319.91881   0.57749338 
     900    33.283366    1153.5526    1643.4626    220.62731   -489.90999    500.29806    640.14014    177.39649            0   -558.06916    513735.19   -514984.87   -525.66059    28722.393    314.81615    0.5591618 
     920    33.951266    1114.6093    1618.9458    217.33604    -504.3365    511.75888    633.60684    175.10475            0   -554.17306    513720.73   -514991.36   -1519.3862    28743.137    310.10475   0.58591773 
     940    34.650169    1076.5361    1629.6248    218.76965   -553.08868    510.90659    619.76241    167.78799            0   -557.43468    513695.73   -514989.85    296.76427    28751.218    312.16525   0.55489087 
     960    35.315701    1040.3478    1609.1044    216.01487    -568.7566    511.15544    602.92746    166.01646            0   -548.67061    513692.97   -514993.15    742.32048    28759.401    308.22081   0.57967815 
     980    36.013822    1006.0783    1560.5473    209.49631   -554.46902    516.03243    629.22012    171.82488            0   -544.97376    513663.64   -514990.21   -1243.6962    28769.845     298.9291   0.54046046 
    1000    36.709116    974.24875    1558.0215    209.15723   -583.77273     506.6472     601.9316    165.11551            0   -553.06573     513688.1    -514992.5   -1282.1536    28770.759    298.43904   0.55412832 
    1020     37.34906    943.47684    1567.4776    210.42667   -624.00074     507.7679    618.07297    152.13649            0   -569.64661    513661.22   -514993.55   -186.03132    28762.516    300.24615   0.56731507 
    1040    38.021245    913.48747    1599.9646     214.7879   -686.47709    487.43669    574.25818    153.42118            0   -593.34764    513684.82   -514993.06    479.26449    28754.262    306.47982   0.55368609 
    1060    38.667195    884.53789    1558.1773    209.17815   -673.63945    500.21603    593.70139    157.67768            0   -604.58442    513672.34   -514992.99   -2207.1953     28748.02    298.45285   0.59162362 
    1080    39.342256    857.28828    1538.9142    206.59217   -681.62596    503.64978    574.76485    165.14388            0   -584.10927    513643.02   -514984.09   -1836.7583    28728.357    294.75731   0.59805527 
    1100    39.987321    832.19678    1479.2179    198.57822   -647.02114    514.08633    608.91942    165.26491            0   -569.63464    513616.87   -514982.52   -27.127273    28698.734    283.30588   0.61555857 
    1120    40.665662    809.16107    1516.8748    203.63348   -707.71373    513.27211    567.99212    169.86948            0    -560.7949    513584.25    -514982.3   -372.41735    28671.493    290.52752   0.60920143 
    1140    41.313559    787.50744    1484.3806    199.27128   -696.87314    526.25364    582.78208    167.73401            0    -550.7679    513559.52    -514982.4   -1728.2274    28644.545    284.28679    0.6360583 
    1160    41.993408    767.41852    1497.6302    201.04998   -730.21173     515.9345    580.51745    159.02047            0   -534.99467    513529.39   -514980.08   -1872.4418    28608.964    286.81617   0.66081293 
    1180    42.642904    750.18943    1492.2376    200.32605   -742.04816    532.34349     570.6807    154.35233            0   -512.26701    513492.93   -514980.09    926.11765    28566.848    285.74878   0.73922998 
    1200    43.293101    735.32682    1504.5521    201.97921   -769.22524     536.2319    594.47464    155.80234            0   -515.01641    513442.47   -514983.19    33.948973    28534.509    288.11106   0.73558261 
    1220    43.977824    720.73905    1495.8029    200.80467   -775.06381    558.11107    561.07651    159.20703            0   -503.03817    513434.59   -514985.01   -986.07615    28506.699    286.43244   0.73880049 
    1240    44.630923    707.60909     1486.697    199.58224   -779.08789    564.73341     574.9815    160.19665            0   -467.65622    513371.76    -514983.1    39.386144    28476.751    284.65743    0.8073656 
    1260    45.316338    696.90935    1495.2634    200.73224   -798.35401    576.91144    565.71232    154.53813            0   -455.98096    513344.03   -514983.57    859.74504    28450.875    286.27774   0.85844048 
    1280    45.972141    687.90416     1485.152    199.37484   -797.24786     581.1043    593.28449    150.90626            0     -447.852    513310.83   -514985.52     746.2051    28434.182    284.33627   0.86567683 
    1300    46.659596    680.05111     1479.108    198.56346   -799.05687    585.50039    589.75255    148.14575            0    -422.7668    513283.23   -514982.92   -524.66474    28424.119    283.14576   0.93998516 
    1320    47.315349    673.52979    1476.4577    198.20767    -802.9279    572.81659    595.26192    147.37054            0   -424.83034    513287.53   -514981.08    106.77633    28412.923    282.64612   0.92033657 
    1340    48.004338    668.69073    1484.7214    199.31704   -816.03069     582.3039    588.40727    153.74406            0   -434.27973    513271.16   -514977.36    731.28971    28403.842    284.19266    1.0081579 
    1360    48.666622    665.51033    1519.3878    203.97084   -853.87752    575.99453    554.12668    159.19953            0   -458.43153    513293.36   -514978.13    422.98973    28400.634    290.81807    1.0553453 
    1380    49.357293    663.82821    1467.8065    197.04629   -803.97832    578.21925    592.65789    156.17923            0   -458.90398    513308.34   -514980.47   -203.04754    28400.637    280.90634    1.1101023 
    1400    50.048356    663.49309    1516.9007    203.63695   -853.40759    571.04838    580.61589    146.23345            0   -462.76173    513293.95    -514982.5   -448.98731    28399.279    290.29749    1.1575012 
    1420    50.708454    664.15896    1499.9167    201.35693   -835.75773    566.58488    603.52748    148.50712            0   -471.56553    513299.67   -514982.48    260.66933    28395.449    287.02615    1.1936028 
    1440    51.401936     665.7749    1505.3913    202.09187   -839.61636    568.31696    588.02115    157.51085            0   -462.77296    513294.54   -514985.23    686.32226    28393.937     288.0844    1.1731726 
    1460    52.062043    668.60203    1501.3101    201.54398   -832.70805    581.33476    579.96642    157.99886            0   -456.96282    513291.57   -514986.61     -271.294    28396.763    287.25414    1.2848928 
    1480    52.756437    672.78069    1509.7227    202.67334   -836.94203    577.59283    567.71153     162.7344            0   -467.11093    513309.03    -514986.9   -936.72661    28397.351    288.85976    1.3014708 
    1500    53.420877    678.15981    1516.2442    203.54882   -838.08436      568.973    592.07243    169.01021            0   -495.80017     513315.7   -514988.04     88.20689    28392.187    290.08472    1.3603151 
    1520    54.114697    684.70508    1526.4386    204.91738   -841.73356    557.42832    581.42465    168.54996            0   -496.59211    513336.95    -514989.5    515.33669    28387.812    292.03285    1.3747328 
    1540    54.776816    692.26725    1535.4798    206.13111   -843.21253    551.89278    584.81969    156.31938            0   -472.91843     513327.8   -514991.12   -260.08916    28386.831    293.74312    1.4282442 
    1560    55.471466    700.38373    1542.1981    207.03301   -841.81433     551.6024    611.83194    152.66068            0   -499.25336     513334.3   -514992.96   -881.89875    28383.701    295.04052    1.4061086 
    1580    56.134557    708.58784    1550.4384    208.13924   -841.85055    556.69767    582.39421    162.30767            0   -515.06887    513365.13   -514993.31    317.46976    28375.679    296.61441    1.4196493 
    1600    56.831572    717.16972    1560.1894    209.44826   -843.01966    549.14904    592.56757    172.02873            0   -494.96769    513331.32   -514993.12    268.64262    28369.888    298.46813    1.4559812 
    1620    57.496371    726.01824    1544.6646    207.36413   -818.64636    564.25447     620.2534     171.6366            0   -481.33955    513299.03   -514992.48   -928.98251    28365.608    295.50693    1.4211187 
    1640    58.192956    734.97748    1599.5833    214.73672   -864.60585    559.51067    584.21101    166.15126            0   -484.99381    513300.49   -514989.98   -395.19323    28356.094    306.02332     1.448322 
    1660    58.859821    743.85098    1568.6598    210.58537   -824.80879    567.20594    620.40617    159.81333            0   -485.47565    513302.38   -514989.14     275.6277    28344.463    300.08676    1.4680092 
    1680    59.556888      752.397    1614.4574     216.7335   -862.06044    567.74587    617.24576    156.34105            0   -474.64789    513259.55   -514988.29    153.36452    28335.561    308.89368    1.4040884 
    1700    60.222487    760.11363    1574.8766    211.41996   -814.76301    589.13636    635.26767    165.24375            0   -441.39255    513225.54   -514988.56    -449.5961    28328.169    301.30175    1.4138952 
    1720     60.92238    767.32908    1633.2653    219.25837   -865.93623    593.92768    614.12149    168.83762            0   -435.93625    513180.07   -514986.96    625.88498    28319.407    312.50976    1.3794422 
    1740    61.588997    773.58335    1604.1264    215.34661    -830.5431    611.54553     634.6288    170.13873            0    -425.1955    513161.11   -514982.77    1258.1591    28315.688    306.93109    1.3623528 
    1760    62.288118    778.46232    1604.1065    215.34394   -825.64421    601.28947    635.92844    169.10255            0   -409.79824    513164.39   -514986.55    923.97553    28321.077    306.93241    1.3503708 
    1780     62.95488    782.68573    1585.9867    212.91143   -803.30098    634.82805    637.66853    173.52039            0   -396.05083    513134.96   -514988.23    308.41322    28332.765    303.45213    1.3659282 
    1800    63.656662    786.45168    1632.4834     219.1534    -846.0317    626.46808      612.859    170.73849            0   -389.28328    513124.73   -514991.55    434.99541    28346.181    312.38153    1.3288883 
    1820    64.322505    789.07103      1622.34     217.7917   -833.26902    631.84388    628.97419    164.08777            0   -403.37081    513135.19   -514989.99    1423.3137    28362.768    310.45751    1.2810964 
    1840    65.020631    790.43307    1598.2845    214.56235   -807.85142    593.52496    652.49021    167.51591            0   -408.69698    513177.63   -514990.32    862.95994    28387.747    305.87197    1.2204936 
    1860    65.687176    791.36821    1585.9825    212.91087   -794.61429    619.37616    661.00216    170.47785            0   -410.28902    513156.18   -514991.36   -22.140042    28417.059    303.51149    1.2255437 
    1880    66.353485    791.94788    1630.1749     218.8435   -838.22706    591.52981    652.79092    178.67552            0    -433.7293    513160.08   -514987.57   -35.653011    28444.349    312.01504     1.151451 
    1900    67.051143     791.5025    1611.2186     216.2987   -819.71613    604.66631    614.52658    185.27138            0   -426.58089    513192.07   -514989.67    1492.9051    28470.603    308.39205    1.1258287 
    1920    67.749766    789.33745    1638.8687     220.0106   -849.53124    604.75057    634.21383    186.54046            0   -427.33715    513139.73   -514987.43    863.10157    28504.605      313.697    1.1156351 
    1940    68.417711    786.91982    1566.7995    210.33564   -779.87972    606.00187    648.68271    182.72186            0   -430.75201    513205.37    -514991.9   -1132.9713    28541.397     299.9167    1.0327394 
    1960    69.114583    784.25672    1592.2094     213.7468   -807.95267    595.81907    669.03472    172.75782            0   -436.10776     513181.4   -514990.86    78.431195     28569.12    304.79729    1.0106551 
    1980    69.778898    780.04995    1637.1409    219.77865   -857.09092    606.44426    629.01991    163.80784            0   -440.75819    513180.63   -514996.23    1330.6593    28595.247    313.42473   0.97808647 
    2000    70.476083      774.653    1633.3807    219.27386   -858.72771     607.3352    611.62149    162.37854            0    -449.5387    513203.88    -514994.4   -192.50999    28627.445    312.71969   0.94122657 
Loop time of 70.4761 on 1 procs for 2000 steps with 3000 atoms

Performance: 1.226 ns/day, 19.577 hours/ns, 28.378 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.881     | 43.881     | 43.881     |   0.0 | 62.26
Bond    | 1.8093     | 1.8093     | 1.8093     |   0.0 |  2.57
Kspace  | 10.585     | 10.585     | 10.585     |   0.0 | 15.02
Neigh   | 2.3196     | 2.3196     | 2.3196     |   0.0 |  3.29
Comm    | 0.38965    | 0.38965    | 0.38965    |   0.0 |  0.55
Output  | 0.0086887  | 0.0086887  | 0.0086887  |   0.0 |  0.01
Modify  | 11.438     | 11.438     | 11.438     |   0.0 | 16.23
Other   |            | 0.04561    |            |       |  0.06

Nlocal:    3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10476 ave 10476 max 10476 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    658684 ave 658684 max 658684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 658684
Ave neighs/atom = 219.561
Ave special neighs/atom = 10.5
Neighbor list builds = 65
Dangerous builds = 0
Total wall time: 0:01:10
